2-{4-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 710193
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1cc2cc(CN3CCN(CC3)CC(=O)N)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C18H24N4O4/c1-25-15-8-12-7-13(18(24)20-14(12)9-16(15)26-2)10-21-3-5-22(6-4-21)11-17(19)23/h7-9H,3-6,10-11H2,1-2H3,(H2,19,23)(H,20,24)
• InChIKey: IRIHUMGZGGCZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: 2-{4-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperazin-1-yl}acetamide
• 别名: 2-{4-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.648885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0670507
• LogD (pH = 7.4): -0.5843845
• Log P: -0.37651405
• 摩尔折射率: 100.0211 cm^3
• 极化性: 37.636543 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.23
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6